++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 UNIX + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + klat0831 started at 11:30:58 on 6-Apr-2005 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL klat0831 in P2(1)/c CELL .71073 23.5152 25.9620 24.3309 90.000 105.269 90.000 ZERR 8.00 .0047 .0053 .0051 .000 .005 .000 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H B N O F CR UNIT 576 624 8 16 8 192 8 V = 14329.71 At vol = 17.7 F(000) = 6216.0 mu = .27 mm-1 Max single Patterson vector = 13.4 cell wt = 12049.39 rho = 1.396 TEMP -153 SIZE 0.04 0.08 0.18 TREF HKLF 4 h k l F*F Sigma Why Rejected 19.00 .00 -17.00 12.29 2.62 Observed but should be systematically absent 23660 Reflections read, of which 396 rejected Maximum h, k, l and 2-Theta = 23. 25. 23. 41.63 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 2 6 0 601.79 8.05 57.45 4 6 0 389.93 7.36 53.47 1 1 1 20.53 .26 16.46 -1 4 1 479.77 5.55 55.26 -4 5 1 293.86 6.04 38.30 -3 5 1 236.64 5.03 29.82 0 5 1 245.91 4.46 24.81 -1 6 1 749.28 8.46 74.29 -2 2 2 721.93 6.55 69.71 -1 4 2 143.74 2.82 19.87 1 4 2 290.74 4.57 24.88 -1 5 2 433.55 5.65 54.32 0 5 2 175.15 3.66 23.03 -1 2 3 382.68 5.34 29.22 1 4 3 436.52 5.68 31.94 0 6 3 308.59 5.08 32.34 -4 4 4 383.57 5.92 32.14 -2 6 4 124.22 2.83 15.21 -5 11 7 9.49 .89 4.78 -7 13 7 12.49 1.15 6.53 -8 5 10 10.05 1.09 5.67 -8 8 11 15.94 1.13 5.70 14793 Unique reflections, of which 7560 observed R(int) = .1159 R(sigma) = .2376 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 N(observed) 96. 207. 475. 711. 840. 891. 492. 540. 770. 1019. 1519. N(measured) 116. 230. 616. 911. 1179. 1403. 1013. 1350. 1872. 2566. 3537. N(theory) 117. 230. 616. 911. 1179. 1403. 1013. 1350. 1876. 2591. 3711. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 Highest memory for sort/merge = 28845 / 73965 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 3473 2753 2167 1721 1340 1043 796 614 453 348 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 .853 .954 .833 .828 .2 seconds elapsed time SUMMARY OF PARAMETERS FOR klat0831 in P2(1)/c ESEL Emin 1.200 Emax 5.000 DelU .005 renorm .700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 28 nf 16 s+ .800 s- .200 wr .200 PHAN steps 10 cool .900 Boltz .400 ns 569 mtpr 40 mnqr 10 TREF np 256. nE 1079 kapscal .900 ntan 2 wn -.200 FMAP code 8 PLAN npeaks -255 del1 .500 del2 1.500 MORE verbosity 1 TIME t 9999999. 569 Reflections and 6984. unique TPR for phase annealing 1079 Phases refined using 42303. unique TPR 1674 Reflections and 84726. unique TPR for R(alpha) .5 seconds elapsed time 5242 Unique negative quartets found, 5242 used for phase refinement .2 seconds elapsed time Highest memory used to derive phase relations = 18075 / 107761 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 4 3.126 .39 -6 0 6 2.802 .45 0 6 0 3.096 1.00 2 6 0 2.671 .49 4 0 2 2.852 .66 -2 2 2 2.488 .48 -2 0 2 1.935 .19 8 0 6 2.341 .44 -4 0 2 1.850 .64 4 6 0 2.333 .48 0 8 2 2.268 .48 0 10 10 2.862 .50 -18 0 4 2.636 .68 2 2 2 2.235 .49 0 0 6 2.242 .57 -12 8 2 2.666 .51 14 8 0 2.377 .50 -4 14 2 2.360 .49 -2 10 2 2.328 .49 -8 12 4 2.546 .49 -6 6 4 2.166 .49 0 8 0 1.859 .00 2 0 4 1.970 .61 0 4 4 2.075 .50 6 2 6 2.462 .52 16 8 2 2.752 .48 -2 12 14 2.626 .49 -12 8 4 2.499 .50 8 0 2 1.972 .46 12 8 2 2.127 .48 6 0 0 1.893 .24 -4 4 4 2.213 .62 -6 18 8 2.439 .49 -4 0 4 1.940 .82 10 0 6 1.971 .78 6 12 0 2.145 .49 16 6 4 2.263 .49 -4 4 14 2.274 .51 -8 20 10 2.554 .48 0 4 14 2.042 .50 0 2 8 1.984 .49 -4 10 12 2.032 .50 4 6 12 2.165 .48 10 4 2 2.340 .49 -4 6 18 2.120 .48 -2 10 6 1.830 .57 -2 2 10 1.900 .51 -12 8 8 2.321 .48 2 12 18 2.371 .48 6 10 10 2.026 .50 6 6 12 1.915 .52 10 14 4 2.168 .50 6 14 6 2.008 .50 -12 0 10 2.337 .26 -12 4 20 2.042 .49 -8 12 6 1.959 .49 -16 10 10 2.284 .49 -2 2 16 2.037 .50 -4 20 8 1.873 .49 0 4 12 1.969 .49 -12 18 14 1.864 .51 -10 6 18 2.244 .48 2 0 2 1.550 .30 -6 0 4 1.766 .47 -8 8 2 1.754 .49 -2 4 4 1.797 .49 8 2 4 1.756 .53 0 12 0 1.694 1.00 -2 8 4 1.739 .51 -8 0 6 1.543 .49 -6 8 2 1.592 .52 -6 10 2 1.621 .53 -10 2 2 1.758 .49 6 6 2 1.585 .49 -10 2 8 1.675 .49 2 10 12 1.692 .49 10 0 0 1.601 .53 -4 14 6 1.673 .50 14 6 0 1.757 .50 -10 6 2 1.653 .49 14 2 0 1.807 .49 6 6 8 1.655 .49 -8 16 10 1.994 .50 10 8 0 1.693 .49 -16 0 14 1.990 .32 8 8 6 1.643 .49 -6 6 14 1.819 .50 -12 6 4 1.778 .50 -6 8 10 1.663 .50 4 6 6 1.550 .50 -2 6 16 1.956 .49 -12 6 10 1.706 .49 2 6 6 1.642 .49 0 18 2 1.777 .49 -10 10 2 1.713 .51 -8 2 16 1.935 .53 16 0 2 1.687 .43 12 6 4 1.608 .49 -4 2 10 1.588 .49 10 2 4 1.611 .49 -16 6 6 1.763 .49 -14 2 16 2.009 .49 -8 2 20 1.877 .51 12 14 0 1.670 .50 -2 4 10 1.549 .63 -12 6 22 1.878 .56 -2 8 14 1.772 .49 -14 16 12 2.112 .49 10 18 4 1.851 .49 4 8 12 1.798 .49 2 16 16 2.039 .50 -4 2 18 1.765 .50 -16 18 2 2.191 .53 -14 14 6 2.027 .49 -8 6 4 1.541 .50 -2 4 16 1.812 .50 -22 6 2 2.306 .49 -6 10 22 2.133 .49 0 12 16 1.601 .49 10 2 14 2.282 .53 -10 10 6 1.530 .53 -6 10 14 1.718 .50 -2 14 10 1.552 .50 -18 2 6 1.792 .51 2 22 8 2.114 .52 2 10 18 1.794 .57 -16 6 14 1.836 .49 -10 4 14 1.784 .53 -10 18 2 1.872 .50 16 8 4 1.862 .49 2 12 4 1.564 .49 -8 18 8 1.881 .49 -10 18 8 1.714 .49 Expected value of Sigma-1 = .675 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -3 2 1 3.452 random phase -5 4 1 3.885 random phase -1 4 5 4.023 random phase 0 6 0 3.096 0 sigma-1 = .996 0 3 5 3.406 random phase 4 0 2 2.852 random phase -3 5 10 2.860 random phase -2 2 2 2.488 random phase -1 6 1 2.861 random phase -2 0 2 1.935 180 sigma-1 = .191 4 5 6 2.808 random phase 1 2 5 2.650 random phase -4 0 2 1.850 random phase -2 3 5 2.379 random phase -2 8 5 2.315 random phase -1 3 9 2.489 random phase -6 1 2 1.914 random phase -2 1 6 2.307 random phase -5 2 5 2.113 random phase 2 3 2 1.926 random phase 0 8 0 1.859 180 sigma-1 = .000 0 4 4 2.075 random phase -6 2 9 2.423 random phase -5 1 3 2.103 random phase -5 4 2 2.187 random phase 3 7 0 2.209 random phase -4 0 4 1.940 0 sigma-1 = .823 -5 3 3 1.874 random phase -4 5 1 1.912 random phase 3 3 3 1.858 random phase -1 5 2 2.141 random phase -2 3 6 1.972 random phase All other phases random with initial weights of .200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 371 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 20374 / 315838 .0 seconds elapsed time STRUCTURE SOLUTION for klat0831 in P2(1)/c Phase annealing cycle: 1 Beta = .16752 Ralpha .752 .630 1.080 .694 .809 .422 .865 .743 .365 .628 .739 .502 .630 .871 .652 1.236 .961 .814 1.010 .471 Nqual .143 -.524 -.033 .274 .397 .230 .296 -.067 .685 .207 .113 -.040 .125 .102 -.008 .096 .117 .077 -.033 -.155 Mabs .548 .583 .486 .564 .534 .670 .523 .552 .704 .587 .552 .632 .583 .520 .576 .463 .506 .535 .496 .650 Phase annealing cycle: 2 Beta = .18614 Ralpha .513 .435 .663 .470 .599 .295 .593 .459 .271 .408 .563 .332 .460 .635 .472 .685 .535 .484 .643 .343 Nqual -.078 -.496 -.059 .336 .313 .397 .183 -.250 .782 .244 .235 .191 .143 -.057 -.097 .246 .073 .250 -.048 -.304 Mabs .622 .662 .570 .641 .591 .770 .594 .640 .780 .679 .601 .722 .652 .579 .646 .566 .613 .640 .577 .728 Phase annealing cycle: 3 Beta = .20682 Ralpha .410 .393 .531 .455 .544 .254 .510 .385 .268 .355 .496 .315 .393 .560 .386 .531 .505 .358 .601 .317 Nqual -.013 -.453 .032 .282 .156 .334 .072 -.059 .792 .421 .190 .155 -.102 -.185 -.047 .186 -.138 .051 -.149 -.190 Mabs .663 .687 .611 .646 .611 .811 .628 .681 .780 .708 .630 .739 .691 .599 .688 .614 .626 .711 .588 .755 Phase annealing cycle: 4 Beta = .22980 Ralpha .399 .385 .467 .444 .513 .247 .409 .387 .256 .338 .405 .301 .404 .516 .319 .486 .496 .287 .544 .274 Nqual .017 -.254 .234 .297 .246 .445 .239 .125 .714 .394 .080 .213 -.136 -.301 -.116 .084 -.126 .112 -.212 -.067 Mabs .670 .701 .632 .651 .621 .840 .683 .688 .789 .718 .663 .760 .685 .615 .744 .635 .633 .770 .611 .804 Phase annealing cycle: 5 Beta = .25533 Ralpha .380 .331 .463 .431 .462 .238 .289 .373 .254 .344 .395 .280 .375 .526 .289 .391 .461 .269 .509 .250 Nqual .142 -.108 .223 .359 .141 .363 .341 .157 .757 .365 .212 .421 .040 -.464 -.192 -.045 -.084 .142 -.128 .090 Mabs .683 .743 .635 .659 .638 .862 .785 .701 .794 .716 .672 .782 .704 .612 .768 .681 .648 .811 .623 .847 Phase annealing cycle: 6 Beta = .28370 Ralpha .350 .327 .448 .385 .444 .239 .259 .361 .240 .315 .374 .257 .316 .464 .273 .330 .459 .246 .445 .237 Nqual .279 -.002 .217 .479 .184 .339 .401 .213 .743 .341 .150 .475 .195 -.498 -.197 .309 -.118 .315 -.134 .266 Mabs .695 .770 .642 .686 .652 .855 .816 .721 .804 .739 .688 .806 .743 .635 .783 .727 .648 .852 .646 .872 Phase annealing cycle: 7 Beta = .31523 Ralpha .335 .304 .453 .346 .418 .235 .257 .324 .242 .315 .355 .247 .283 .449 .262 .293 .418 .241 .398 .232 Nqual .258 .171 .225 .512 .290 .319 .369 .310 .749 .390 .095 .526 .419 -.512 -.116 .194 -.010 .307 -.125 .261 Mabs .704 .809 .641 .708 .662 .860 .828 .755 .801 .741 .701 .827 .780 .640 .793 .774 .673 .862 .670 .881 Phase annealing cycle: 8 Beta = .35025 Ralpha .327 .270 .452 .351 .416 .228 .258 .277 .241 .316 .332 .248 .267 .461 .263 .252 .351 .234 .398 .231 Nqual .293 .028 .176 .389 .263 .290 .225 .283 .742 .440 .162 .498 .312 -.436 -.053 .258 .247 .283 -.149 .182 Mabs .707 .865 .644 .709 .662 .867 .829 .797 .806 .738 .719 .831 .799 .637 .799 .830 .727 .869 .671 .915 Phase annealing cycle: 9 Beta = .38917 Ralpha .324 .233 .432 .334 .380 .226 .259 .272 .244 .309 .325 .240 .259 .436 .264 .225 .267 .240 .392 .222 Nqual .237 -.025 .190 .322 .200 .374 .181 .236 .754 .452 .107 .580 .399 -.454 .051 .407 .461 .320 -.136 .418 Mabs .710 .901 .649 .718 .679 .870 .825 .799 .805 .743 .728 .838 .811 .646 .797 .882 .838 .867 .674 .952 Phase annealing cycle: 10 Beta = .43241 Ralpha .323 .232 .424 .314 .373 .223 .260 .262 .243 .304 .319 .231 .254 .413 .262 .208 .196 .234 .392 .222 Nqual .280 -.009 .059 .248 .235 .420 .394 .310 .743 .443 .121 .563 .336 -.458 -.006 .458 .501 .421 -.153 .360 Mabs .707 .907 .653 .732 .681 .875 .834 .815 .805 .747 .730 .847 .815 .655 .799 .910 .987 .869 .675 .965 Phase refinement cycle: 1 Ralpha 3.075 1.002 4.807 2.243 3.422 1.321 1.434 1.549 1.888 2.598 2.553 1.280 1.653 4.334 1.798 1.123 .780 1.464 3.935 .901 Nqual .356 .283 .047 .457 .295 .612 .473 .488 .742 .393 .106 .670 .565 -.149 .156 .359 .620 .550 -.014 .566 Mabs .336 .506 .285 .376 .324 .456 .442 .432 .402 .357 .359 .460 .420 .299 .409 .483 .555 .439 .307 .525 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. .468 .603 .503 .670 1.113 -++++ +---+ +++-+ ++-++ +--+- -+-+- +---+ ++--+ ----- -+-+- ++-+- ++-++ --+++ 810089. .268 .528 .398 1.015 .797 +--++ ---+- ----- -++-+ +---+ -+-+- ---++ --+++ --+++ -++-+ --+-- +--++ ++--- 1953293. 1.027 -.082 .670 .493 1.041 +-+-- ++++- --+++ +-+-- ---++ -++++ --+++ +---- ++++- +-+++ ++--+ ----- ++--- 1377857. .365 .822 -.204 .766 1.410 -++-+ +--++ +--+- +-+++ ++++- --+-- -++-+ +-+++ ----+ -++++ ++++- +-+-+ +-+++ 597829. .409 .622 .472 .708 1.086 -+++- -++++ ----- ++-++ +--+- --+-- --+++ +++-+ +-+++ -+-++ +-+++ +++-- ---++ 891993. .303 .868 .455 .870 1.443 -++++ ----+ --+-- ++++- ---++ ---+- +++-- +++++ -+--+ +--+- +-+-+ ++--+ +++-+ 265661. .314 .665 .245 .892 1.062 +--+- ++--- ++++- ++-++ +---+ +-+-+ ---++ ----- --+-- +-+-- --++- ++++- -++-+ 1328305. .303 .757 .647 .851 1.219 +++-+ +-+++ --+++ +---- ----+ +++++ --++- --++- --+-- --++- -++-- -+-+- ----+ 350069. .357 .884 .525 .763 1.532 +-+-- -+--+ +---+ ----- +---- +-+-+ -++-+ ----- ++--- ++--- ++--- ++-++ -+++- 1750345. .448 .552 .515 .673 1.014 -++-- +-+++ ----- --++- +-++- +---- ----- -+--+ ----- -++++ -++-+ -+--+ -++-- 363117. .349 .330 .562 .781 .630 +-++- +-+-+ ++-+- -++-+ +-+-- --++- +-+++ +-++- +---+ -+-+- -+--- ----+ ---++ 1815585. .299 .833 .646 .900 1.366 -++-- +--++ ---+- ----+ --++- +---+ -+++- -+-+- +-+-- +++++ ----+ ---+- +++-- 689317. .338 .795 .642 .827 1.327 --+-- +-+++ -++-- ++--+ --+++ +++-- ++++- +--++ ---+- ++--- +++-+ +--+- --+-+ 1349433. .561 .233 .543 .619 .748 -++-- -++-- +++-+ --++- --+++ +-++- +--++ +--+- +-+-- ---++ --+-+ --+-+ --+-- 455709. .324 .486 .028 .838 .794 ---+- +++-+ +--+- -+++- ----- ++++- +-++- +-+-+ +++++ ++--- -+-++ +---- -+++- 181393. .267 .476 .541 .934 .724 +-++- +-+-+ ++-+- -++-+ +-+-- --++- +-+++ +-++- ----- -+-+- -+--- ----- ---++ 906965. .269 .826 .720 1.086 1.322 +-+-+ +--++ -++++ +--++ ----- +++-+ ---++ --+-+ ++--- +--+- +--++ +---+ ++--- 340521. .326 .735 .557 .847 1.200 -++-+ -+--- ++-++ -++++ --++- -++-+ +-+++ +-+-- ----+ ---++ ++--- -+-+- ++--- 1702605. .773 .051 .649 .546 .836 +-+++ +--+- --+-- ---++ --++- -+-++ +--++ ++--- +---+ +-++- ----+ +++-+ +-+-+ 124417. .275 .734 .306 1.023 1.148 +---- ----- +++-- +---+ --+-- ++--+ +-+++ +---- --++- ++-++ ++-++ -+-++ ---++ 622085. .832 .134 .225 .533 .944 -++++ ----- --+-+ +--++ ----- -++++ +-+-+ +++-+ +---+ +-+++ --+-+ -+-++ ----- 1013273. .363 .738 .541 .761 1.242 -++++ +---+ -++-+ +-++- ---++ -+-+- +++-- ++-+- -+--- -++-- -++-- +---+ +-+-+ 872061. .483 .538 .102 .659 1.028 -+++- +---+ +-+++ ---++ ++-++ +-+++ ++--+ +-+-+ --+-+ -++++ +-+++ +-+-- -+-++ 166001. .576 .189 .618 .610 .728 +-+++ +-+-+ -+--- -+--+ +-+-- -+++- +++++ +-+++ +-+-+ +--++ +---- +---- -+-++ 830005. .305 .942 .529 .866 1.609 -++-+ -+--- +--++ +++-- --+-- -++-+ +--++ +--++ +++-- +++-+ ++-++ +-+-- ----- 2052873. .703 .443 .146 .565 1.116 +-+-+ +-+-- +---- +--+- ++++- +++-- +-+++ -++-- --+-+ -+++- ++--+ +--+- +-+++ 1875757. 1.438 -.186 .436 .438 1.438 -+++- +-+-- +--++ ++-++ +-+++ --+++ ++--+ -+--+ -+-++ -+++- +-+++ -++-+ -+++- 990177. .293 .858 .236 .911 1.412 -+++- +-+-+ +++++ +-+-+ +---- ++--+ +-+++ ---+- +---- +-+++ +--+- -+--+ +--++ 756581. 1.108 -.088 -.145 .480 1.120 +-+++ +-++- -++-+ ----+ ++--+ --+++ --+++ -+-++ -++++ -+--- -++-+ --++- --+++ 1685753. .337 .929 .635 .811 1.611 -++-+ -+--- +---+ -+--+ --++- -++++ +--++ +--++ +++-- ++--- -+--+ --++- ----- 40157. .710 .277 .511 .560 .937 +-+++ -++++ --+++ ++-+- --+-- +++++ -+--+ ----- +--++ +++++ -++++ --+-+ +-+-+ 200785. .374 .179 .445 .733 .518 -+--- --+-- +++-+ +--++ --++- -++-+ +++++ ++--+ +-++- ++--- +-+-- ++-++ ++-++ 1642629. .478 .365 .367 .665 .797 -++-+ +--++ --+++ +--++ ---+- +++-+ +++++ ---++ -+++- -++-+ ++--- --++- +---+ 1890781. .277 .618 .289 .932 .945 +---- ----- ++--- -+--+ --+-- -+--- +--+- ++-+- +---- +--++ +---+ ----+ ++-++ 984441. .315 .798 .570 .820 1.312 +-+-+ +-+++ +--++ -++++ ----+ --++- --++- -+-+- --+++ ++--+ ---++ ++++- -+--+ 1921689. .333 .694 .526 .778 1.131 -+++- -+-++ -++-- +---- +---+ --+-+ --+++ -++-- +++++ ++++- +++++ +---- +-+++ 76845. .334 .609 .541 .796 .988 +++-- +--++ -++-+ ++-++ --++- +-++- +-+-+ +---- -+++- +-+-+ ----- -++-- +-+-- 727901. .269 .450 .332 .980 .692 ---+- --++- -++-- +++-+ +-++- -++-- +--+- +--++ +++-+ ++--+ ----+ ++++- +++-+ 1921125. .268 .438 .399 .974 .675 -+-+- --++- -++-- +++-+ +-++- -++-- ---+- ---++ +++++ ++--+ ----+ ++++- +++-+ 1465441. .268 .813 .699 1.094 1.293 +-+-+ +--++ -++++ +--++ ----- +++-+ ---++ --+-+ ----- ---+- +--++ ++--+ ++--- 1013441. .262 .647 .280 1.035 .980 -+-+- --++- -+-+- --+-+ +-+++ +---+ -+--- ---++ +++-+ +-++- -++-+ --++- --+-- 1065297. .244 .499 .325 1.197 .732 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-+- 1035749. .270 .876 .274 1.036 1.428 +-+-+ +--++ -++++ -++++ -+--- -+--- ---++ --+++ ++--- +--+- +++++ +--++ ++--- 351505. .284 .503 .657 .848 .778 +-+-+ +--++ -++++ ---++ ----- +--++ --+++ --+++ ++--+ --+-- +--+- +-+++ ----- 1696517. .288 .804 .342 .933 1.296 +---- ----- +-+-- +---+ --+-- +---+ +--+- +-+++ ++-++ ----- -+--- --+-- ++-++ 1131949. .274 .898 .575 .983 1.480 +-+-+ +-+++ ---++ -+--+ ----+ -+-+- ---+- -++-- --++- -+-++ -++++ ++--+ ++--- 1466601. .244 .341 .324 1.186 .537 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-+- 1261365. .270 .794 .702 1.097 1.258 +-+-+ +--++ -++++ +--++ ----- +++-+ ---++ --+-+ ----- ---+- +--++ ++--+ ++--- 644529. .266 .843 .627 .958 1.355 +-+-+ +-+++ -+-++ -+-++ ----+ -+-+- ---+- -+++- --++- +-+++ -++-+ +---- -+--- 946769. .242 .110 .318 1.165 .338* +---- --+-- ++--- -+--+ --+-+ -+++- +--++ ++-+- +-+-+ +-+++ +-+-- --+-+ ++-+- 333761. .307 .763 .363 .889 1.235 +-+-+ +-+++ -++++ +---- ----+ +-+++ -+-+- --+-+ --++- --+-- -++-- ---+- ++--- 1431645. .291 .792 .476 .904 1.275 -++-- +-+-- -+-++ +-+-+ +-+-+ --+++ +++-+ ++--- ---++ -+++- --++- +-+++ +-++- 1227053. .315 .833 .536 .863 1.383 -+++- +-+-+ ++-++ +-+-- ---+- +-+-+ +-+-+ +-+++ --+++ +++++ ++--+ ++++- ++--+ 1955161. .314 .841 .675 .846 1.398 +++-+ +-+++ --+++ +--++ ----+ +++++ --++- --++- --+-- +-++- -++-+ ---+- ++--+ 2052569. .294 .837 -.178 .913 1.370 +-++- +-+-+ -+-+- +--++ +++-- +--++ +--++ +-+-- ----- ++--- --+-- ---++ +--+- 971829. .270 .669 -.100 .991 1.026 +-+-+ +--++ +++++ -+++- -+--- ----- --+++ +-+-+ ++--- +-+-- +++++ ---++ -+--+ 1452657. .265 .807 .689 1.167 1.279 +-+-+ +--++ --+++ +---+ ----- +-+-+ --+++ +---- +---- -+-++ +--++ ++--+ -+--- 905613. .265 .881 .267 1.028 1.434 +-+-+ +--++ +++++ -++++ -+--- -+--- --+++ --+++ ++--- ++-+- +++++ +--++ -+--- 1742241. .271 .906 .548 .999 1.493 +-+-+ +-+++ -+-++ -+-++ ----+ ---+- ---+- -+--+ --+++ -+--- -++++ +++-- +---- 600553. .254 .714 .317 .975 1.089 +--++ --++- ----+ -++-+ +---- -+-+- --++- --+-+ +-+++ +--++ ---++ +++-+ ----- 1433161. .282 .484 .274 .921 .750 -+-+- ----+ -++-+ -+--- ----+ ++--- ++--+ +++-- +--++ ----+ -++++ --++- -+-++ 866769. .764 .233 .502 .545 .951 +-+-+ +-+-+ ---+- ++-+- +-+++ +++-- +--+- +---- ++--+ +-++- -++++ -++++ ++-++ 1821593. .246 .453 .314 1.158 .672 +---- --+-- ++--- -+--+ --+-+ -+++- +--++ ++-+- --+-+ +---+ +-+-- --+-+ ++-+- 2053325. .257 .565 .430 1.415 .842 +--++ ---+- --+-+ +-+-+ +---+ +++-+ --+++ -++-+ --+-+ ---++ -++++ +++-+ ----- 1000441. .339 .764 .390 .815 1.268 -++-- +-+-- -++++ --+-- +---- +--+- +-+-- +--++ ---++ -+-++ -+-++ --+-- -+-++ 252549. .282 .827 .619 .914 1.337 +-+++ -+++- +-+++ -+-++ +-++- --+++ -++-+ ----+ +--++ -+--+ +-+-+ --+-- ---++ 324329. .312 .935 .579 .860 1.600 -++-+ -+--- +-+-+ +++-- --++- -++-+ +--++ +--++ +++-- -++-- ++-++ +-+-- ----- 1180021. .295 .942 .610 .880 1.599 -++-+ -+--- +---+ +++-- --++- -++-+ +--++ +--++ +++-- -++-- ++--+ --+-- ----- 384609. .290 .520 .348 .896 .807 -+-+- ---+- +-+++ +-+-- --++- ---+- -++-+ ----- +---+ -+++- +--++ -++-- ++++- 18497. .284 .689 .314 .847 1.074 +---- ----- ++--- +--+- --+-- ----+ +--+- +++++ ++-++ +---- -+--- ++--+ -+-++ 2058549. .507 .378 .468 .653 .840 +-++- +--+- -++-- ----- --+-- ---++ +--+- ++--- -+-++ +++-+ --+++ ----+ +-+-+ 556725. .324 .733 .726 .826 1.194 --+-+ +--++ -+-+- -+-++ ----- ++-++ --+++ ---++ ++-++ --+-- ----- +-+++ ----- 701985. .606 .019 .545 .600 .654 -++-+ -+--- -+-++ +++-+ --+-- ----- +--++ +-++- ++--- +++++ +-++- +++-+ -++-- 608089. .418 .591 .733 .689 1.043 +-+++ --++- ----+ -++++ +--+- ++-+- -++++ --+-- +--+- +-+-+ ----+ +++-+ -+--- 1904137. .350 -.051 .700 .766 .373 +-+-+ +--++ --+++ ---+- ----- +-+++ --+++ +--+- --+++ ++--+ ---+- -+-+- -+--- 1705801. .281 .830 .621 .927 1.342 +-++- +---+ ++++- +-+++ +-+-+ +---+ +-++- +++++ --++- ++--+ +-+-- -+--- ---++ 686473. .257 .566 .429 1.416 .843 +--++ ---+- --+-+ +-+-+ +---+ +++-+ --+++ -++-+ --+-+ ---++ -++++ ++--+ ----+ 1720081. .298 .879 .613 .859 1.461 +-++- +-+-+ +-++- -+-++ +-+-- -++-- +--++ +---- ++--+ +-+-- -+--+ -++++ ++-+- 1058985. .290 .507 .262 .846 .791 -+--- --+-- +++-+ ++--+ ---++ ---+- +++++ +-+-- -+--- +-++- --++- ++++- +++++ 1621645. .498 -.075 .241 .642 .513 +-+++ --++- -+--+ -++++ +---- ---+- ---+- --++- +++-+ --+-+ +++-+ -++-+ +---- 1978385. .276 .595 .317 1.014 .908 +---- --+-- +++-- +---+ --+-- ++--+ +-+++ ++--- --++- ++-++ +++-+ ---++ ---++ 1123529. .309 .839 .686 .849 1.389 -++-+ +--++ -+++- -+--+ --++- --++- --+-+ --++- ++++- +-++- ----+ --++- ++--- 637929. .342 .740 .233 .791 1.225 -++-+ -+--+ +---+ ----- -+++- ++-+- +-+++ ----+ ++++- ++++- --+-+ --+++ +---+ 1330385. .289 .864 .677 .941 1.421 -++-+ +--++ -+++- -+--- +-++- -+++- ----+ ----- ++++- +++-- ----+ -++-+ -+-+- 752045. .372 .685 .474 .730 1.155 +-+-- -+--+ +---+ --+-- +---- --+-- -++-+ --+-+ +---+ ++--+ ++--- ++-+- -+++- 1503317. .274 .754 .412 .972 1.184 -+-++ ---+- -++-- -++-- --+++ ---+- -+--+ -+-+- -+-++ +-++- +++-+ --++- ---+- 1954897. .244 .450 .320 1.189 .666 +---- --+-- ++--- -+--+ --+-+ -+++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-++ 1796609. .364 .303 .355 .796 .617 -+--+ --+-+ +--++ ++-+- ---++ +++-- --++- ----- ++-++ +--+- --+-- -++++ --++- 1981097. .244 .363 .340 1.187 .561 +---- --+-- ++--- -+--+ --+-+ -+++- +--++ ++++- +-+-+ --+++ +-+-- --+-+ ++-+- 1974321. .262 .909 .556 .988 1.491 +-+-+ +-+++ ---++ -+-++ ----+ ---+- ---+- -++-- --+++ ++--+ -++++ +-+-- ++--- 752857. .306 .865 .427 .858 1.441 +-+-+ -+--- ---+- +-+-+ ---++ +++-- +-+-+ +-++- ++-++ ++-+- ++++- ----- -+--- 1385877. .270 .881 .266 1.052 1.439 +-+-+ +--++ +++++ -++++ -+--- -+--- --+++ --+++ ++--- ++-+- +++++ +--++ -+--+ 677105. .331 .629 .416 .778 1.019 -++++ +---+ +++-+ +++++ +--++ +--+- +---- ++++- ----+ +++-- --+++ +-++- -++++ 875033. .364 .588 .561 .751 .986 -+++- +-+-+ +++++ +++-+ +--+- ---+- +---+ +--+- --+-+ +++++ ++--+ ++++- -+--+ 2073941. .256 .564 .430 1.414 .840 +--++ ---+- --+-+ +-+-+ +---+ +++-+ --+++ -++-+ --+-+ ---++ -++++ +++-+ ----- 152157. .248 .748 .435 1.128 1.147 +--++ ---+- -++-+ +-++- +---+ +-+-+ ---++ -+-+- +++-+ +---- -++++ --+-- +---- 328605. .435 .478 .297 .690 .894 -+--- +++++ -++-- +-+-+ ---++ -++-- --+++ -+-++ -+-+- +--+- +++++ ++++- ++-++ 1810109. .282 .297 .248 .909 .529 ----- ----- ++--+ ---++ --+-- +++-+ +-++- +---- --++- ++-++ ++-+- +++++ ---++ 1371917. .428 .644 .261 .695 1.140 -++-+ +--++ ++-+- --+++ -+-+- ++-++ -+-++ ----- ++-++ ----- --+-+ -++-- ---++ 2023965. .300 .945 .630 .877 1.612 -++-+ -+--- +---+ -++-- --++- +++++ +--++ +--++ +++-- +++-- -+--+ --+-- ----- 1128017. .294 .926 .619 .871 1.561 -++-+ -+--- +---+ +++++ --+-- -++++ +--++ +-+++ +-+-- +++-- -+--+ --+-+ ----- 395469. .260 .810 .583 .920 1.280 +-++- +---+ ++++- +-+++ +-+-+ +---+ +-++- +++++ --++- +---+ +-+-- -++-- ---++ 1826773. .250 .833 .624 .955 1.316 +-++- +---+ ++++- +-+++ +-+-+ +---+ +-++- +++++ --++- ++--+ +-+-- -+--- ---++ 534001. .318 .605 .524 .816 .967 -++-- +-+++ -+-+- ----+ --+++ ++--+ ----- -+--+ -+--+ +++-- +++-- --+-+ --++- 594537. .265 .529 .299 1.035 .796 -+-+- ---+- -+-+- --+-+ +-+++ +---+ -+--- ---++ ++--+ +-++- +++-+ --++- --+-- 400249. .267 .836 .339 .950 1.340 +---- ----- +++-- +--+- --++- +---+ ++++- +---- +-++- +---+ ++--- ++-++ ---++ 745257. .422 .434 .685 .698 .823 -++-+ +-++- +---- +-+-- --+-+ -+--+ --++- ----+ ---+- -+--+ +---+ ++--- ++--- 1854209. .331 .543 .529 .781 .883 -+++- +-+-+ ++-++ +-+++ ---+- +---+ ++--+ +---+ --++- -++++ +---- ++++- ----- 1046009. .255 .449 .285 1.120 .676 +---- --+-- ++--- -+--+ --+-+ -+++- +--++ ++-+- --+-+ ++--+ +-+-- --+-+ -+-++ 1801341. .259 .889 .578 .995 1.446 +-+-+ +-+++ ---++ -+-++ ----+ ---+- ---+- -+--- --+++ ++--+ -++++ +++-- ++--- 743493. .300 .272 .305 .862 .522 -+--+ ----- ++--+ ----+ ---+- +++-+ --++- -+--- +-+++ +---+ ++-++ -+-++ +-++- 1212533. .278 .642 .602 .926 .987 +-++- +-+-+ ++-+- -++++ +-+-- --++- +-+++ +-++- ----- ++-+- -+--- ----- ---+- 13773. .261 .807 .691 1.155 1.275 +-+-+ +--++ --+++ +---+ ---+- +-+-+ --+++ +-++- +---- -+-++ +--++ ++--+ -+--- 113441. .286 .785 .680 .936 1.256 --+-- +--++ -+++- ----+ --+-- ++--+ ---++ --+-+ ++--- +---+ +--++ ++--+ -+--- 1525341. .275 .891 .499 .944 1.465 +-++- +---+ +-++- +-+-+ +-+-+ ++--+ +--+- ++--- -+-++ ---+- --+++ --+++ ++-++ 477149. .247 .764 .473 .986 1.175 +--++ --++- --+-+ -+++- +---- -+-+- ---+- -++++ +--++ +-+++ +---+ ----+ +---- 149317. .297 .893 .591 .903 1.492 +-++- +-+-+ +-++- +--++ +-+-+ ++--+ +--++ +--+- ++-++ +-++- --+-+ -++-+ ++-++ 1143929. .292 .856 .606 .906 1.408 -++-- +-+++ -+--- ----+ --+++ ++--+ --++- -+-++ -+--- +++-- +-+-+ +--+- +++-- 812129. .263 .865 .527 .939 1.397 +-++- +---+ +-++- +-+-+ +-+-+ ++--+ +--+- ++--- -+-++ -+-+- --+-+ --+++ ++-++ 985637. .360 .704 .601 .764 1.176 +-+-+ +-+++ -+-++ -+--- ----+ ---+- -+++- -+-++ -++++ -+--- -+++- -++-- +---- 1615833. .254 .758 .472 .988 1.171 +--++ --++- --+-+ -++-- +---- ++-+- ---+- --+++ +--++ +-++- +---+ ----+ +---- 733881. .244 .476 .320 1.194 .701 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-++ 1487077. .263 .913 .565 .995 1.502 +-+-+ +-+++ -+-++ -+-++ ----+ ---+- ---+- -+--+ --+++ -+--+ -++++ +-+-- +---- 2072749. .256 .908 .512 .961 1.483 +-++- +---+ +-++- +-+-+ +-+-+ ++--+ +--+- ++--- -+-++ ---+- --+-- +-+++ ++-++ 1047881. .242 .451 .323 1.197 .666 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-++ 567205. .278 .873 .532 .940 1.430 +-++- +---+ +-++- +-+-+ +-+-+ ++--+ +--+- ++--- ++-++ ---+- --+-+ --+++ ++-++ 69841. .248 .498 .313 1.194 .735 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +++-+ ---++ +-+-- --+-+ ++-+- 349205. .243 .485 .325 1.196 .712 +---- --+-- ++--- -+--+ --+-+ --++- +--++ ++++- +-+-+ +-+++ +-+-- --+-+ ++-+- 997577. .349 .008 .644 .770 .393 -+++- --++- -++-- +++-+ +--+- --+-- ---+- ---++ -++++ ++-++ ---+- ++++- ++--+ CFOM Range Frequency .000 - .020 0 .020 - .040 0 .040 - .060 0 .060 - .080 0 .080 - .100 0 .100 - .120 0 .120 - .140 0 .140 - .160 0 .160 - .180 0 .180 - .200 0 .200 - .220 0 .220 - .240 0 .240 - .260 0 .260 - .280 0 .280 - .300 0 .300 - .320 0 .320 - .340 1 .340 - .360 0 .360 - .380 1 .380 - .400 1 .400 - .420 0 .420 - .440 0 .440 - .460 0 .460 - .480 0 .480 - .500 0 .500 - .520 2 .520 - .540 3 .540 - .560 1 .560 - .580 2 .580 - .600 1 .600 - 9.999 244 256. Phase sets refined - best is code 946769. with CFOM = .3379 1.9 seconds elapsed time Tangent expanded to 3473 out of 3473 E greater than 1.200 Highest memory used = 14033 / 19993 .4 seconds elapsed time FMAP and GRID set by program FMAP 8 3 85 GRID -1.220 -1 24 1.220 1 1 E-Fourier for klat0831 in P2(1)/c Maximum = 390.63, minimum = -62.09 highest memory used = 10617 /160399 .2 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height CR1 .4670 .5765 .7310 1.0000 390.6 Peak list optimization RE = .466 for 146 surviving atoms and 3473 E-values Highest memory used = 3432 / 31257 1.0 seconds elapsed time E-Fourier for klat0831 in P2(1)/c Maximum = 306.14, minimum = -55.89 highest memory used = 10625 /160399 .2 seconds elapsed time Peak list optimization RE = .422 for 174 surviving atoms and 3473 E-values Highest memory used = 3440 / 31257 .8 seconds elapsed time E-Fourier for klat0831 in P2(1)/c Maximum = 304.89, minimum = -38.83 highest memory used = 10625 /160399 .2 seconds elapsed time Molecule 1 scale .474 inches = 1.205 cm per Angstrom 76 68 71 69 217 218 61 181 151 192 49 63 22 138 26 144 65 60 46 56 **7 232 142 54 86 169 ** 42 123 100 173 58 164 89 30 92 227 247 9 85 47 222 106 40 179 140 197 103 127 226 88 229 134 98 180 95 73 133 174 246 239 154 34 126 233 82 25 87 119 23 238 5 143 172 210 57 153 96 120 253 152 102 35 91 79 136 115 62 77 184 15 243 11 28 10 CR1 125 191 64 109 128 202 189 213 97 190 178198 147 90 81 254 Atom Peak x y z SOF Height Distances and Angles CR1 0. .4670 .5765 .7310 1.000 2.03 0 11 3.189 0 15 2.255 20.1 0 28 1.374 113.2 94.7 0 64 1.793 145.4 130.6 62.3 0 77 3.029 108.1 93.4 20.1 78.0 0 90 2.542 77.3 95.5 169.1 107.8 161.6 0 91 3.477 39.3 21.9 74.0 122.3 71.5 116.5 0 109 2.264 96.3 107.9 99.5 118.2 80.8 81.1 103.9 0 115 2.593 40.1 20.3 74.5 116.0 75.4 115.3 9.6 113.4 0 125 1.715 160.0 144.5 50.2 43.9 52.2 119.9 123.0 77.9 124.7 0 128 3.453 71.9 88.1 123.5 141.2 103.5 60.8 93.7 29.3 101.5 106.4 0 184 3.407 100.6 94.7 50.2 100.0 30.3 132.5 76.1 51.6 83.9 60.7 73.3 0 189 2.396 171.7 162.6 68.0 42.8 70.0 101.9 141.1 75.4 142.5 18.2 100.4 0 190 3.446 135.1 130.2 85.9 23.9 101.9 84.6 133.1 121.2 124.2 61.3 131.9 0 191 1.498 53.8 64.6 143.7 107.6 155.6 40.6 86.1 114.8 81.0 146.0 87.0 0 198 3.432 70.4 82.7 150.9 97.7 170.1 28.2 104.2 109.0 99.0 129.7 85.5 0 202 1.476 119.9 138.5 112.6 90.5 101.9 61.3 142.5 39.5 151.5 67.1 50.9 0 243 3.281 23.6 21.2 108.0 121.9 111.6 80.7 41.4 119.9 36.2 156.1 94.0 0 254 3.479 93.1 105.3 142.0 80.4 157.6 29.8 126.4 104.5 120.1 107.0 89.7 1 10 3.199 99.4 86.1 70.0 46.0 89.9 106.8 85.7 163.6 76.8 85.7 165.7 5 66. .4807 .3303 .5851 1.000 4.39 0 119 1.928 0 120 1.522 82.2 0 233 1.480 84.0 164.2 0 253 1.540 91.8 102.8 85.4 9 60. .0187 .3290 .4967 1.000 .69 0 89 1.967 0 173 1.407 35.8 0 222 1.484 41.9 45.0 11 59. .4093 .6596 .6362 1.000 1.02 0 CR1 3.189 0 15 1.321 35.8 0 62 1.505 139.2 128.4 0 243 1.328 82.1 65.4 131.6 15 58. .4311 .6125 .6444 1.000 1.57 0 CR1 2.255 0 11 1.321 124.1 0 91 1.619 126.9 99.7 0 115 .919 101.0 133.0 35.2 0 243 1.432 124.2 57.5 103.3 109.1 20 53. .2879 .2343 .3785 1.000 3.89 0 29 1.360 0 54 1.604 176.4 0 58 1.259 61.0 120.9 22 53. .1415 .3219 .2520 1.000 2.16 0 26 1.286 0 48 1.580 77.5 0 144 1.997 50.8 79.6 0 181 1.592 130.1 151.5 121.6 0 217 1.937 95.6 159.0 80.8 42.8 23 53. .1908 .4831 .5852 1.000 .72 0 57 1.504 0 133 1.490 85.2 0 154 1.860 55.1 47.3 0 239 1.378 90.0 62.0 40.6 25 52. .1667 .5514 .5285 1.000 .06 0 154 1.744 0 239 1.323 43.9 26 52. .1902 .2977 .2563 1.000 2.76 0 22 1.286 0 48 1.807 58.6 0 65 .907 146.9 92.4 0 117 1.522 106.8 49.1 43.5 0 144 1.549 89.1 86.7 106.1 96.7 0 192 1.291 109.4 165.4 96.2 139.2 102.1 28 51. .4604 .5267 .7111 1.000 2.41 0 CR1 1.374 0 64 1.677 71.2 0 77 1.801 144.7 132.5 0 125 1.347 78.1 50.0 98.2 29 51. .2463 .2703 .3796 1.000 3.25 0 20 1.360 0 30 1.441 124.0 0 58 1.331 55.7 69.2 0 117 1.580 111.0 113.7 153.3 0 169 1.276 139.2 70.1 128.5 43.8 30 50. .2492 .3047 .4268 1.000 2.92 0 29 1.441 0 58 1.578 52.1 0 140 1.240 137.4 87.6 0 169 1.566 50.0 96.7 169.5 34 50. .0932 .4508 .5729 1.000 .20 0 133 1.291 0 154 1.777 50.8 35 50. .4437 .5978 .5560 1.000 1.94 0 91 1.654 0 115 1.759 34.5 40 48. .2424 .4162 .4200 1.000 1.96 0 88 1.917 0 103 1.473 35.4 0 247 1.802 72.7 88.8 42 48. -.0161 .2495 .4765 1.000 1.09 0 86 1.927 0 173 1.307 46.2 46 47. .3836 .1807 .2949 1.000 5.26 0 49 1.458 0 60 2.006 86.5 0 63 1.966 60.8 65.6 0 138 1.155 43.7 45.2 40.3 0 142 1.461 162.4 88.3 101.9 125.1 47 47. .3848 .1603 .4794 1.000 5.14 0 100 1.380 0 164 1.780 64.5 48 47. .1761 .3318 .3162 1.000 2.27 0 22 1.580 0 26 1.807 44.0 0 117 1.409 98.0 54.8 0 169 1.526 141.9 98.1 43.9 49 47. .3603 .1665 .2353 1.000 5.28 0 46 1.458 0 61 1.914 119.1 0 63 1.786 73.8 52.1 0 138 1.012 52.0 69.8 46.8 54 45. .3337 .1892 .3756 1.000 4.65 0 20 1.604 0 56 1.379 122.6 0 100 1.428 102.1 100.2 0 142 1.505 126.7 86.4 116.6 0 232 1.840 110.2 48.1 56.2 121.4 56 44. .3189 .1476 .3394 1.000 4.92 0 54 1.379 0 63 2.010 103.3 0 142 1.977 49.4 84.5 0 232 1.378 83.7 149.8 120.1 57 44. .1479 .5143 .6077 1.000 .08 0 23 1.504 0 133 2.027 47.1 0 154 1.587 73.9 43.0 0 239 2.039 42.5 42.7 36.4 58 44. .2888 .2560 .4249 1.000 3.65 0 20 1.259 0 29 1.331 63.3 0 30 1.578 121.0 58.7 0 140 1.965 160.0 96.7 39.1 60 44. .3480 .2504 .2729 1.000 4.43 0 46 2.006 0 138 1.446 34.5 61 44. .2851 .1928 .1940 1.000 4.50 0 49 1.914 0 63 1.628 59.9 0 138 1.830 31.3 44.4 62 44. .3492 .6763 .6016 1.000 .44 0 11 1.505 63 44. .2978 .1801 .2617 1.000 4.61 0 46 1.966 0 49 1.786 45.4 0 56 2.010 69.2 103.5 0 61 1.628 108.0 68.0 166.1 0 138 1.319 34.5 34.0 103.4 76.0 64 43. .5274 .5330 .7564 1.000 2.85 0 CR1 1.793 0 28 1.677 46.5 0 125 1.313 64.9 51.8 0 189 1.630 88.7 86.8 35.0 0 190 1.948 134.2 172.9 135.2 100.2 65 43. .2202 .2795 .2791 1.000 3.12 0 26 .907 0 117 1.066 100.7 0 144 2.000 48.1 91.8 0 192 1.656 50.8 150.8 73.9 68 42. .0153 .3177 .1438 1.000 1.32 0 181 1.823 69 42. .1549 .3900 .0961 1.000 1.96 0 71 1.419 0 76 1.621 82.0 0 151 1.729 56.6 120.7 71 42. .1647 .3375 .1120 1.000 2.45 0 69 1.419 0 76 2.001 53.4 0 151 1.518 72.1 110.9 0 217 1.973 104.3 126.3 103.6 0 218 1.243 103.1 146.8 76.6 28.1 73 42. .3590 .3322 .5280 1.000 3.45 0 82 1.673 0 119 1.283 49.0 0 180 1.444 86.4 121.9 76 41. .1322 .3649 .0331 1.000 2.08 0 69 1.621 0 71 2.001 44.6 77 41. .4102 .4731 .6933 1.000 2.46 0 CR1 3.029 0 28 1.801 15.2 0 102 1.445 126.7 123.1 0 184 1.720 87.1 102.2 105.0 79 41. .5290 .3211 .6773 1.000 4.71 0 120 1.468 0 210 1.998 43.7 81 40. .3966 .6650 .8195 1.000 .58 0 128 1.317 0 213 1.965 82.5 82 40. .3730 .2985 .5888 1.000 3.74 0 73 1.673 0 96 1.597 100.7 0 119 1.276 49.4 58.9 0 126 1.454 83.3 94.3 110.5 0 143 1.868 101.2 47.7 89.8 47.8 85 40. .0891 .2521 .5134 1.000 1.88 0 89 1.101 0 173 1.476 51.4 0 179 1.486 77.2 120.8 0 222 1.286 66.2 46.7 90.3 0 227 1.995 108.6 147.1 68.2 158.4 86 40. .0318 .2780 .4308 1.000 1.32 0 42 1.927 0 89 1.421 88.7 0 173 1.391 42.7 49.0 87 40. .3525 .5026 .5069 1.000 2.04 0 174 1.470 0 238 1.678 65.8 88 40. .2910 .4765 .4278 1.000 1.86 0 40 1.917 0 95 1.862 104.9 0 103 1.114 50.0 68.8 0 127 1.124 129.7 121.6 129.9 0 174 1.663 105.5 30.7 89.9 124.1 0 229 1.920 76.6 29.5 41.3 142.2 49.2 89 39. .0788 .2828 .4810 1.000 1.60 0 9 1.967 0 85 1.101 109.7 0 86 1.421 77.5 121.8 0 92 1.359 106.1 125.8 104.6 0 173 1.166 44.9 81.2 64.2 149.2 0 179 1.642 119.3 62.0 161.7 65.4 132.3 0 222 1.313 49.0 63.7 115.2 121.4 52.7 82.9 90 39. .4933 .6612 .7839 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28.4 75.8 0 229 1.310 117.3 104.5 31.7 118.5 49.1 106 37. .1865 .3035 .4872 1.000 2.31 0 92 1.565 0 134 1.851 148.0 0 140 1.973 154.0 47.6 0 179 1.612 62.1 107.0 143.5 0 226 1.651 108.7 64.2 97.3 47.0 109 37. .3948 .5784 .7768 1.000 1.34 0 CR1 2.264 0 128 1.846 113.9 0 202 1.465 39.8 113.0 115 35. .4278 .5842 .6212 1.000 1.81 0 CR1 2.593 0 15 .919 58.6 0 35 1.759 147.4 113.0 0 91 1.017 145.2 113.4 67.1 0 243 1.938 91.6 44.3 69.6 103.9 117 35. .2225 .2966 .3194 1.000 2.93 0 26 1.522 0 29 1.580 154.6 0 48 1.409 76.0 114.3 0 65 1.066 35.8 126.3 111.7 0 169 1.102 148.0 53.3 73.7 171.5 119 35. .3973 .3391 .5759 1.000 3.63 0 5 1.928 0 73 1.283 122.6 0 82 1.276 112.3 81.6 0 96 1.439 100.9 135.2 71.7 120 35. .4761 .3001 .6373 1.000 4.51 0 5 1.522 0 79 1.468 97.3 0 172 2.002 70.0 75.8 0 210 1.381 99.7 89.0 34.6 123 35. .4275 .2525 .3421 1.000 4.96 0 142 1.848 125 34. .4780 .5195 .7678 1.000 2.53 0 CR1 1.715 0 28 1.347 51.7 0 64 1.313 71.2 78.2 0 189 .935 127.0 169.3 91.4 0 202 1.774 50.0 98.0 97.1 85.3 126 34. .3109 .3077 .5840 1.000 3.16 0 82 1.454 0 134 1.492 135.7 0 143 1.398 81.8 125.1 0 180 1.462 94.5 41.7 126.6 127 34. .3220 .4891 .4022 1.000 2.06 0 88 1.124 0 103 2.028 24.9 0 197 2.014 79.4 62.6 128 34. .3598 .6421 .7761 1.000 .53 0 CR1 3.453 0 81 1.317 95.6 0 109 1.846 36.8 101.5 133 33. .1376 .4554 .5513 1.000 .56 0 23 1.490 0 34 1.291 118.0 0 57 2.027 47.7 76.1 0 154 1.387 80.5 83.1 51.3 0 239 1.480 55.3 132.4 69.1 49.9 134 33. .2580 .3209 .5370 1.000 2.69 0 106 1.851 0 126 1.492 151.2 0 140 1.547 70.4 109.4 0 180 1.051 123.0 67.6 53.4 0 226 1.869 52.7 102.4 105.6 146.0 136 33. .4863 .4399 .6390 1.000 3.45 0 152 1.527 0 253 1.630 92.2 138 32. .3489 .1970 .2561 1.000 4.90 0 46 1.155 0 49 1.012 84.3 0 60 1.446 100.3 156.2 0 61 1.830 154.6 78.9 102.7 0 63 1.319 105.1 99.2 102.1 59.7 140 32. .2680 .3035 .4795 1.000 3.00 0 30 1.240 0 58 1.965 53.3 0 106 1.973 90.4 119.0 0 134 1.547 146.0 156.7 62.1 0 180 1.248 149.2 132.8 104.1 42.5 142 32. .3880 .1938 .3543 1.000 5.10 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.0320 .2773 .4880 1.000 1.24 0 9 1.407 0 42 1.307 110.1 0 85 1.476 125.0 119.1 0 86 1.391 101.3 91.1 100.7 0 89 1.166 99.2 146.4 47.5 66.8 0 222 1.108 71.2 133.9 57.6 134.7 70.5 174 30. .2877 .5035 .4889 1.000 1.52 0 87 1.470 0 88 1.663 88.4 0 95 .952 140.5 86.3 0 103 2.000 122.0 33.8 63.4 0 229 1.511 162.5 74.3 38.2 40.9 0 238 1.718 63.0 128.6 143.0 138.2 130.3 0 246 1.443 116.2 107.6 102.7 87.9 72.4 59.2 178 30. .5805 .6785 .7556 1.000 2.10 0 198 .881 0 254 1.358 72.0 179 29. .1450 .2819 .5251 1.000 2.08 0 85 1.486 0 89 1.642 40.8 0 92 1.638 89.0 49.0 0 106 1.612 135.2 103.5 57.6 0 222 1.970 40.7 41.4 79.8 136.7 0 226 1.303 139.8 167.4 125.1 68.0 150.6 0 227 1.996 68.1 89.2 104.7 90.8 108.8 81.7 180 29. .2974 .3239 .5245 1.000 3.01 0 73 1.444 0 126 1.462 91.7 0 134 1.051 160.0 70.7 0 140 1.248 115.5 132.3 84.1 181 29. .0827 .3228 .2014 1.000 1.74 0 22 1.592 0 68 1.823 174.9 0 217 1.326 82.6 98.1 184 29. .3518 .4936 .7178 1.000 1.77 0 CR1 3.407 0 77 1.720 62.6 189 28. .4972 .5149 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0 9 1.484 0 85 1.286 134.6 0 89 1.313 89.1 50.1 0 173 1.108 63.8 75.7 56.9 0 179 1.970 128.4 49.0 55.8 110.4 226 26. .2008 .2765 .5507 1.000 2.55 0 106 1.651 0 134 1.869 63.1 0 179 1.303 64.9 122.0 227 26. .1553 .2099 .5005 1.000 2.80 0 85 1.995 0 179 1.996 43.7 229 25. .2246 .4992 .4535 1.000 1.08 0 88 1.920 0 95 .964 71.9 0 98 1.481 129.3 129.6 0 103 1.310 34.2 102.8 116.4 0 174 1.511 56.5 37.7 109.3 90.0 0 246 1.746 86.3 83.5 58.1 104.0 52.0 232 25. .3017 .1260 .3843 1.000 4.88 0 54 1.840 0 56 1.378 48.2 0 100 1.580 48.6 93.2 233 25. .4683 .3547 .5282 1.000 4.17 0 5 1.480 238 25. .3201 .4835 .5573 1.000 1.84 0 87 1.678 0 153 1.689 126.0 0 174 1.718 51.3 145.1 0 246 1.579 98.7 103.5 51.7 239 25. .1646 .5005 .5309 1.000 .45 0 23 1.378 0 25 1.323 111.1 0 57 2.039 47.5 83.4 0 98 1.574 110.3 115.8 156.7 0 133 1.480 62.7 146.1 68.2 96.6 0 154 1.211 91.6 86.9 51.0 137.6 61.1 243 25. .4597 .6531 .6221 1.000 1.51 0 CR1 3.281 0 11 1.328 74.3 0 15 1.432 34.6 57.0 0 115 1.938 52.2 75.7 26.6 246 25. .2579 .4680 .5174 1.000 1.51 0 95 1.896 0 98 1.585 78.9 0 174 1.443 29.3 107.4 0 229 1.746 30.3 52.6 55.6 0 238 1.579 93.7 159.9 69.1 123.6 247 25. .2819 .4130 .3659 1.000 2.40 0 40 1.802 253 25. .4939 .3854 .6085 1.000 4.01 0 5 1.540 0 136 1.630 160.0 254 25. .5724 .6626 .8061 1.000 2.08 0 CR1 3.479 0 90 1.795 44.8 0 178 1.358 88.3 96.7 0 198 1.371 76.6 63.0 37.7 Atom Code x y z Height Symmetry transformation 10 1 .5783 .5440 .6864 3.29 1.0000-X 1.0000-Y 1.0000-Z Molecule 2 scale .485 inches = 1.231 cm per Angstrom 51 211 50 39 176 245 205 44 216 221 209 139 55 24 37 251 182 242 230 188 122 203 17 11*40 175 155 135 32 83 108 13 53 52 18 67 206 93 21 124 59 6 118 33 150 237 4 75 148 215 14 78 43 *05 31 38 244 170 199 187 248 45 104 194 214 158 132 234 196 195 3 165 204 137 1 2 193 157 114 101 94 159 201 113 70 228 66 Atom Peak x y z SOF Height Distances and Angles 1 153. .0310 .4171 .8045 1.000 .93 0 2 1.707 0 3 1.809 59.9 0 94 2.012 42.3 86.1 0 114 1.719 115.9 102.1 79.1 0 204 1.545 85.3 68.5 127.1 149.4 2 102. .0409 .4460 .7446 1.000 .46 0 1 1.707 0 3 1.757 62.9 0 94 1.373 80.8 112.6 3 69. -.0035 .3905 .7349 1.000 .88 0 1 1.809 0 2 1.757 57.2 0 195 1.632 102.4 138.6 0 196 1.383 102.1 139.2 75.7 0 204 1.900 49.2 74.2 122.2 66.8 4 67. -.1284 .1688 .7683 1.000 2.41 0 6 1.921 0 237 1.565 157.7 6 63. -.2088 .1827 .7281 1.000 3.05 0 4 1.921 0 43 2.019 69.1 0 150 1.596 79.7 110.2 0 206 2.011 80.4 85.9 147.6 8 61. -.3383 .3263 .6453 1.000 3.99 0 14 1.468 0 199 1.699 102.4 0 244 1.928 96.3 150.9 13 58. -.3081 .2118 .5136 1.000 2.84 0 21 1.552 0 135 1.717 128.0 14 58. -.3365 .3338 .5860 1.000 3.61 0 8 1.468 0 31 1.183 101.3 0 38 1.389 100.5 114.0 0 118 1.295 116.8 114.8 108.6 17 57. -.2610 .1211 .5003 1.000 2.23 0 122 1.703 0 135 1.251 122.1 0 182 1.512 110.8 126.7 0 203 1.596 153.1 83.5 46.2 18 54. -.2012 .2796 .4021 1.000 1.00 0 52 1.491 0 83 1.543 117.4 0 93 1.074 126.2 116.3 21 53. -.3035 .2614 .5501 1.000 3.02 0 13 1.552 0 118 1.286 129.3 24 52. -.2620 .1467 .2785 1.000 .90 0 188 1.326 31 50. -.3724 .3664 .5710 1.000 3.92 0 14 1.183 32 50. -.2412 .2066 .4485 1.000 1.71 0 52 1.400 0 135 1.964 124.0 0 155 1.542 119.6 112.2 0 203 1.775 148.7 61.3 76.6 33 50. -.1958 .3666 .3693 1.000 .76 0 93 1.783 0 215 1.609 80.0 37 49. -.3510 .1757 .2886 1.000 1.94 0 188 1.858 38 49. -.2789 .3509 .5941 1.000 3.04 0 14 1.389 39 49. -.2078 .0194 .3882 1.000 .94 0 55 1.490 0 176 1.167 101.2 43 48. -.1609 .2482 .7414 1.000 2.62 0 6 2.019 0 248 1.736 144.2 44 48. -.1583 -.0038 .4692 1.000 .89 0 55 1.943 0 209 1.432 129.4 0 251 1.657 88.6 47.3 45 48. -.1117 .3734 .6224 1.000 1.38 0 105 1.774 0 187 1.414 68.3 0 214 1.169 99.4 44.6 50 46. -.0703 -.1194 .6113 1.000 .76 0 205 1.318 51 46. -.2414 -.0441 .4266 1.000 1.53 0 245 2.023 52 46. -.2112 .2536 .4534 1.000 1.42 0 18 1.491 0 32 1.400 120.6 53 45. -.2015 .1740 .6227 1.000 2.33 0 59 1.703 0 108 1.591 111.0 0 206 .991 37.4 138.1 55 45. -.1766 .0605 .4274 1.000 .85 0 39 1.490 0 44 1.943 74.0 0 182 1.927 105.9 104.4 0 230 1.489 116.3 145.4 41.9 59 44. -.1386 .1990 .6660 1.000 1.90 0 53 1.703 0 206 1.096 33.3 66 43. .0122 .6061 .8643 1.000 1.53 0 70 1.964 0 228 1.578 71.5 67 42. -.4073 .2598 .5259 1.000 4.01 0 118 1.702 70 42. .0002 .5318 .8510 1.000 1.57 0 66 1.964 0 113 1.471 108.5 75 41. -.1488 .3338 .4564 1.000 .77 0 93 1.462 0 215 1.762 84.7 78 41. -.0311 .1971 .7885 1.000 1.47 0 148 1.842 0 170 1.490 80.3 0 237 1.347 83.0 139.2 83 40. -.2408 .2632 .3435 1.000 1.08 0 18 1.543 0 175 1.628 117.5 93 39. -.1672 .3071 .4016 1.000 .63 0 18 1.074 0 33 1.783 112.7 0 75 1.462 110.4 88.8 0 124 1.309 137.3 98.1 98.6 94 39. .0163 .4865 .7664 1.000 .87 0 1 2.012 0 2 1.373 56.9 0 101 1.577 128.8 94.7 0 113 1.464 92.0 126.3 135.4 101 37. -.0279 .5013 .7078 1.000 1.00 0 94 1.577 0 137 1.424 107.3 0 193 1.980 131.2 58.0 104 37. -.0410 .2979 .7706 1.000 1.49 0 158 1.901 0 196 1.679 73.1 0 234 1.878 146.8 100.8 105 37. -.1482 .3196 .5839 1.000 1.53 0 45 1.774 0 187 1.814 46.4 108 37. -.1974 .1712 .5585 1.000 1.89 0 53 1.591 0 135 1.482 117.1 111 36. -.1294 .0524 .6014 1.000 1.38 0 240 1.739 113 36. .0422 .5133 .8201 1.000 .92 0 70 1.471 0 94 1.464 115.7 114 36. -.0289 .4377 .8266 1.000 1.72 0 1 1.719 0 157 1.703 122.9 118 35. -.3442 .2933 .5538 1.000 3.50 0 14 1.295 0 21 1.286 125.3 0 67 1.702 128.7 103.2 122 35. -.2948 .0796 .5359 1.000 2.80 0 17 1.703 124 35. -.1169 .3077 .3882 1.000 .00 0 93 1.309 132 33. -.1374 .3541 .7195 1.000 2.25 0 165 1.756 0 187 1.710 92.3 0 195 1.652 52.1 107.0 0 234 1.240 96.6 152.3 60.3 0 248 1.585 141.5 122.7 120.4 60.4 135 33. -.2537 .1676 .5135 1.000 2.24 0 13 1.717 0 17 1.251 126.4 0 32 1.964 85.8 109.3 0 108 1.482 118.5 106.5 105.6 0 203 1.914 124.9 56.0 54.5 108.9 137 33. -.0299 .4590 .6700 1.000 .79 0 101 1.424 0 193 1.721 77.4 139 32. -.2522 .0471 .4683 1.000 1.92 0 182 1.284 0 216 1.560 154.8 0 245 1.221 117.9 69.0 148 32. -.0449 .2002 .7105 1.000 1.15 0 78 1.842 150 32. -.2175 .1615 .7870 1.000 3.50 0 6 1.596 155 31. -.2870 .1931 .3923 1.000 1.87 0 32 1.542 0 175 1.436 118.1 157 31. -.0493 .4104 .8820 1.000 2.28 0 114 1.703 0 201 1.682 91.0 158 31. .0384 .2823 .8096 1.000 .85 0 104 1.901 0 170 1.760 88.8 0 194 1.749 86.6 90.1 159 31. .0314 .5505 .6495 1.000 .01 0 193 1.502 165 30. -.1098 .4172 .7228 1.000 1.97 0 132 1.756 0 195 1.500 60.4 170 30. .0264 .2187 .7844 1.000 .82 0 78 1.490 0 158 1.760 113.2 175 30. -.2750 .2083 .3398 1.000 1.42 0 83 1.628 0 155 1.436 113.8 0 188 1.428 98.5 147.7 176 30. -.2426 .0436 .3551 1.000 1.13 0 39 1.167 182 29. -.2355 .0924 .4582 1.000 1.69 0 17 1.512 0 55 1.927 158.3 0 139 1.284 97.2 88.2 0 203 1.222 70.5 109.6 159.0 0 230 1.287 128.2 50.6 134.6 59.6 187 28. -.1556 .3537 .6467 1.000 2.00 0 45 1.414 0 105 1.814 65.3 0 132 1.710 114.9 145.4 0 214 1.006 54.7 104.1 102.1 188 28. -.2771 .1955 .2822 1.000 1.09 0 24 1.326 0 37 1.858 90.8 0 175 1.428 110.4 76.9 193 28. -.0157 .5103 .6309 1.000 .40 0 101 1.980 0 137 1.721 44.6 0 159 1.502 94.4 127.3 194 28. .0564 .3004 .7470 1.000 .28 0 158 1.749 0 196 1.604 79.2 195 28. -.0680 .3730 .7415 1.000 1.62 0 3 1.632 0 132 1.652 156.3 0 165 1.500 108.0 67.5 0 196 1.861 46.1 131.0 152.5 0 234 1.495 151.9 46.1 98.1 109.2 196 28. .0020 .3381 .7452 1.000 .87 0 3 1.383 0 104 1.679 129.9 0 194 1.604 129.9 99.4 0 195 1.861 58.2 73.2 171.4 0 204 1.859 70.0 124.9 75.0 112.6 199 27. -.2660 .3181 .6796 1.000 3.41 0 8 1.699 201 27. -.0518 .4685 .9119 1.000 2.50 0 157 1.682 203 27. -.2387 .1383 .4465 1.000 1.66 0 17 1.596 0 32 1.775 103.8 0 135 1.914 40.5 64.2 0 182 1.222 63.3 165.4 101.8 0 230 1.249 124.2 127.3 149.7 62.8 0 242 1.871 157.4 98.2 162.0 95.5 39.5 204 27. .0676 .3724 .7895 1.000 .42 0 1 1.545 0 3 1.900 62.4 0 196 1.859 93.9 43.2 205 27. -.0696 -.0824 .5744 1.000 .54 0 50 1.318 0 221 1.319 146.0 206 27. -.1747 .1713 .6615 1.000 2.27 0 6 2.011 0 53 .991 117.9 0 59 1.096 106.6 109.3 209 27. -.1297 -.0120 .5282 1.000 .93 0 44 1.432 0 221 1.328 139.9 0 251 1.255 75.8 94.8 211 27. -.3538 .0334 .3823 1.000 2.51 0 245 1.751 214 26. -.1507 .3910 .6377 1.000 1.90 0 45 1.169 0 187 1.006 80.7 215 26. -.2118 .3721 .4294 1.000 1.30 0 33 1.609 0 75 1.762 85.1 216 26. -.2912 .0075 .4901 1.000 2.47 0 139 1.560 0 245 1.600 45.4 221 26. -.0814 -.0337 .5608 1.000 .59 0 205 1.319 0 209 1.328 130.2 0 251 1.902 159.3 41.1 228 25. -.0408 .5981 .8098 1.000 1.78 0 66 1.578 230 25. -.2075 .1110 .4239 1.000 1.17 0 55 1.489 0 182 1.287 87.6 0 203 1.249 143.9 57.6 0 242 1.205 114.5 138.5 99.3 234 25. -.1068 .3401 .7668 1.000 2.19 0 104 1.878 0 132 1.240 119.1 0 195 1.495 76.7 73.6 0 248 1.453 115.7 71.6 144.7 237 25. -.0623 .1531 .7767 1.000 1.73 0 4 1.565 0 78 1.347 105.9 240 25. -.0682 .0561 .5741 1.000 .55 0 111 1.739 0 251 1.657 91.9 242 25. -.2184 .1311 .3776 1.000 1.02 0 203 1.871 0 230 1.205 41.2 244 25. -.4131 .3597 .6379 1.000 4.78 0 8 1.928 245 25. -.2840 .0232 .4287 1.000 2.02 0 51 2.023 0 139 1.221 104.8 0 211 1.751 120.0 135.1 0 216 1.600 88.8 65.5 109.2 248 25. -.1631 .3136 .7555 1.000 2.74 0 43 1.736 0 132 1.585 120.2 0 234 1.453 115.2 47.9 251 25. -.1033 .0260 .5148 1.000 .57 0 44 1.657 0 209 1.255 56.9 0 221 1.902 93.3 44.1 0 240 1.657 157.7 108.2 82.8 Molecule 3 scale .832 inches = 2.114 cm per Angstrom 41 12 7 163 19 110 149 220 11*31 225 183 129 208 Atom Peak x y z SOF Height Distances and Angles 7 62. .4787 .6960 .0116 1.000 1.86 0 12 .814 0 19 1.497 95.1 0 110 1.446 110.2 111.4 0 225 1.527 132.0 62.4 53.1 12 59. .4876 .6761 .0383 1.000 1.39 0 7 .814 0 19 1.767 57.6 0 41 2.036 109.0 165.1 0 110 1.889 45.9 83.3 82.2 19 54. .4988 .6616 -.0290 1.000 1.99 0 7 1.497 0 12 1.767 27.3 0 149 1.894 153.4 126.4 0 225 1.567 59.7 80.4 131.9 41 48. .4770 .7120 .1094 1.000 .80 0 12 2.036 110 37. .5144 .7421 .0239 1.000 1.41 0 7 1.446 0 12 1.889 23.9 0 163 1.455 116.6 104.8 0 225 1.331 66.6 82.2 168.0 116 35. .6160 .5459 -.0101 1.000 .00 0 231 1.139 129 34. .6204 .6121 -.0794 1.000 .93 0 183 1.434 0 208 1.161 120.9 149 32. .5382 .6031 -.0475 1.000 1.55 0 19 1.894 0 183 1.411 101.5 0 231 1.707 168.5 88.1 163 31. .5066 .7741 .0705 1.000 1.06 0 110 1.455 0 220 1.760 121.5 183 29. .5582 .6218 -.0936 1.000 1.89 0 129 1.434 0 149 1.411 106.3 208 27. .6520 .6396 -.0946 1.000 .80 0 129 1.161 220 26. .5262 .8397 .0755 1.000 .94 0 163 1.760 225 26. .5147 .7203 -.0256 1.000 1.92 0 7 1.527 0 19 1.567 57.9 0 110 1.331 60.3 113.8 231 25. .5774 .5482 -.0498 1.000 .94 0 116 1.139 0 149 1.707 109.3 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 10 60. .4217 .4560 .3136 1.000 .00 0 36 1.924 0 185 1.332 88.5 0 223 2.018 122.1 38.3 36 49. .4265 .5233 .2818 1.000 .00 0 10 1.924 185 29. .3633 .4611 .2996 1.000 .00 0 10 1.332 0 223 1.276 101.4 223 26. .3468 .4141 .2936 1.000 .00 0 10 2.018 0 185 1.276 40.3 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 16 57. -.0030 .2502 .5877 1.000 .00 0 249 1.123 99 38. -.0518 .3017 .6220 1.000 .00 0 249 1.151 249 25. -.0169 .2893 .5992 1.000 .00 0 16 1.123 0 99 1.151 131.6 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 27 52. .0175 .6671 .9541 1.000 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 72 42. .3028 .3918 .6916 1.000 Molecule 8 Atom Peak x y z SOF Height Distances and Angles 74 42. .4878 .4027 .7973 1.000 .00 0 200 1.872 200 27. .4742 .3355 .8187 1.000 .00 0 74 1.872 Molecule 9 Atom Peak x y z SOF Height Distances and Angles 80 40. .0828 .7007 .8984 1.000 .00 0 255 1.286 255 25. .1031 .6558 .8919 1.000 .00 0 80 1.286 Molecule 10 Atom Peak x y z SOF Height Distances and Angles 84 40. .0776 .4377 .3535 1.000 Molecule 11 Atom Peak x y z SOF Height Distances and Angles 107 37. .3618 .6297 .0941 1.000 .00 0 121 1.569 121 35. .4214 .6025 .1242 1.000 .00 0 107 1.569 Molecule 12 Atom Peak x y z SOF Height Distances and Angles 112 36. .0651 .5804 .4393 1.000 .00 0 160 1.498 0 168 1.294 58.9 0 171 1.684 115.8 112.6 160 31. .0748 .6300 .4720 1.000 .00 0 112 1.498 0 168 1.384 53.2 168 30. .0362 .6217 .4191 1.000 .00 0 112 1.294 0 160 1.384 67.9 171 30. .0227 .5366 .4609 1.000 .00 0 112 1.684 Molecule 13 Atom Peak x y z SOF Height Distances and Angles 130 34. .4163 .4159 .8318 1.000 Molecule 14 Atom Peak x y z SOF Height Distances and Angles 131 34. .1088 .4174 .7052 1.000 Molecule 15 Atom Peak x y z SOF Height Distances and Angles 141 32. .3279 .5516 .8772 1.000 Molecule 16 Atom Peak x y z SOF Height Distances and Angles 145 32. .2154 .3953 .5758 1.000 Molecule 17 Atom Peak x y z SOF Height Distances and Angles 146 32. .1137 .4351 .1691 1.000 Molecule 18 Atom Peak x y z SOF Height Distances and Angles 156 31. .0402 .3430 .9733 1.000 Molecule 19 Atom Peak x y z SOF Height Distances and Angles 161 31. .0470 .6523 .6276 1.000 Molecule 20 Atom Peak x y z SOF Height Distances and Angles 162 31. .3458 .4807 .9296 1.000 .00 0 177 1.248 177 30. .3920 .5064 .9458 1.000 .00 0 162 1.248 Molecule 21 Atom Peak x y z SOF Height Distances and Angles 166 30. .2243 .3885 .7629 1.000 .00 0 167 1.353 167 30. .2070 .4326 .7833 1.000 .00 0 166 1.353 Molecule 22 Atom Peak x y z SOF Height Distances and Angles 186 29. .2233 .3545 .0508 1.000 Molecule 23 Atom Peak x y z SOF Height Distances and Angles 207 27. .2216 .3023 .8030 1.000 Molecule 24 Atom Peak x y z SOF Height Distances and Angles 212 26. .4424 .5133 .5055 1.000 Molecule 25 Atom Peak x y z SOF Height Distances and Angles 219 26. .4585 .5217 .0882 1.000 Molecule 26 Atom Peak x y z SOF Height Distances and Angles 224 26. .1683 .4456 .6575 1.000 Molecule 27 Atom Peak x y z SOF Height Distances and Angles 235 25. .4045 .3397 .3405 1.000 Molecule 28 Atom Peak x y z SOF Height Distances and Angles 236 25. .2195 .5260 .9268 1.000 Molecule 29 Atom Peak x y z SOF Height Distances and Angles 241 25. .1727 .4124 .9127 1.000 Molecule 30 Atom Peak x y z SOF Height Distances and Angles 250 25. .2322 .4884 .3159 1.000 Molecule 31 Atom Peak x y z SOF Height Distances and Angles 252 25. .1692 .5574 .7845 1.000 .1 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + klat0831 finished at 11:31:04 Total elapsed time: 5.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++